Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals.

Oosterbaan, Katherine J; White, Alec F; Head-Gordon, Martin.

Afiliação

Oosterbaan KJ; Department of Chemistry , University of California , Berkeley , California 94720 , United States.
White AF; Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Head-Gordon M; Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , United States.

J Chem Theory Comput ; 15(5): 2966-2973, 2019 May 14.

Article em En | MEDLINE | ID: mdl-31017781

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article